ChemSpider 2D Image | (2Z,4S)-2-(4-Methyl-6-oxo-1,3-benzothiazol-2(6H)-ylidene)-1,3-thiazolidine-4-carboxylic acid | C12H10N2O3S2

(2Z,4S)-2-(4-Methyl-6-oxo-1,3-benzothiazol-2(6H)-ylidene)-1,3-thiazolidine-4-carboxylic acid

  • Molecular FormulaC12H10N2O3S2
  • Average mass294.349 Da
  • Monoisotopic mass294.013275 Da
  • ChemSpider ID4589337

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2Z,4S)-2-(4-Methyl-6-oxo-1,3-benzothiazol-2(6H)-yliden)-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(2Z,4S)-2-(4-Methyl-6-oxo-1,3-benzothiazol-2(6H)-ylidene)-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
4-Thiazolidinecarboxylic acid, 2-(4-methyl-6-oxo-2(6H)-benzothiazolylidene)-, (2Z,4S)- [ACD/Index Name]
Acide (2Z,4S)-2-(4-méthyl-6-oxo-1,3-benzothiazol-2(6H)-ylidène)-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
130593-26-9 [RN]
4-Methyl-D-luciferin
4-Methylluciferin
4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-4-methyl-2-benzothiazolyl)-, (S)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 475.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 241.2±28.7 °C
Index of Refraction: 1.827
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 76.1±7.0 dyne/cm
Molar Volume: 169.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1020
       log Kow used: -1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  828.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.373E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  -9.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.5322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8297  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2136
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5011
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 7.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  2.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.00186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.8729 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.487500 E-17 cm3/molecule-sec
      Half-Life =     0.770 Days (at 7E11 mol/cm3)
      Half-Life =     18.490 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.7
      Log Koc:  2.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.151E+007  hours   (2.146E+006 days)
    Half-Life from Model Lake : 5.619E+008  hours   (2.341E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.135           1.3          1000       
   Water     45.4            360          1000       
   Soil      54.4            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


Advertisement